Interplay between experiments and calculations for organometallic clusters and caged clusters

Journal Article · Thu Dec 31 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4938839· OSTI ID:22499148

Nakajima, Atsushi ^[1]

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1. Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Yokohama 223-8522 (Japan)

Clusters consisting of 10-1000 atoms exhibit size-dependent electronic and geometric properties. In particular, composite clusters consisting of several elements and/or components provide a promising way for a bottom-up approach for designing functional advanced materials, because the functionality of the composite clusters can be optimized not only by the cluster size but also by their compositions. In the formation of composite clusters, their geometric symmetry and dimensionality are emphasized to control the physical and chemical properties, because selective and anisotropic enhancements for optical, chemical, and magnetic properties can be expected. Organometallic clusters and caged clusters are demonstrated as a representative example of designing the functionality of the composite clusters. Organometallic vanadium-benzene forms a one dimensional sandwich structure showing ferromagnetic behaviors and anomalously large HOMO-LUMO gap differences of two spin orbitals, which can be regarded as spin-filter components for cluster-based spintronic devices. Caged clusters of aluminum (Al) are well stabilized both geometrically and electronically at Al{sub 12}X, behaving as a “superatom”.

• OSTI ID: 22499148
• Journal Information: AIP Conference Proceedings, Vol. 1702, Issue 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALUMINIUM
ANISOTROPY
ATOMIC CLUSTERS
ATOMS
BENZENE
CHEMICAL PROPERTIES
ELECTRONIC STRUCTURE
GEOMETRY
MAGNETIC PROPERTIES
ONE-DIMENSIONAL CALCULATIONS
ORGANOMETALLIC COMPOUNDS
SPIN
SYMMETRY
VANADIUM